David Reichman of Columbia University is supported by the Chemical Theory, Models and Computational Methods program to develop theoretical tools to investigate classical glassy liquids as well as quantum energy transfer and charge transport in condensed phase and nanoscale systems. In the first part of the program, new approaches are outlined to isolate and quantify growing structural order in supercooled liquids. The length scale associated with growing amorphous order is used to predict dynamical behavior in liquids as they approach the glass transition. In addition, the information obtained on a host of growing length scales (both structural and dynamic) is used to test and distinguish competing theories of the glass transition. In the second and third parts of the program novel methods are developed to describe real-time transport in condensed phase quantum systems. These methodologies include development of our RDM-Hybrid approach to understand energy and electron transfer in condensed media in the difficult cases of intermediate coupling germane to charge transport in organic crystals and aggregates, and a combination of our recent advance in electronic structure theory for strong static correlation (the DMFT for molecules approach) with our newly developed realtime "bold" Monte Carlo technique. This combination will allow, for the first time, a rigorous description of real-time quantum transport in driven systems where charge is transported through transition-metal containing clusters.
In addition to the fundamental impact associated with a better understanding of the glass transition, the isolation and quantification of growing amorphous order may lead to better strategies for the design of targeted material properties in amorphous solids. The realistic description of transport properties in quantum condensed phase systems will have technological impact via a greater understanding of the fundamental events that underlie processes such as those that occur in solar energy conversion. In addition a program to communicate cutting edge science to high school students and the general public is being planned through collaboration with the New York Academy of Sciences.
